vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.31 00:05:02
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.927 0.526 0.107- 19 2.30 14 2.38 3 2.41
2 0.850 0.233 0.427- 4 2.33 13 2.37 20 2.41
3 0.139 0.448 0.193- 8 2.31 17 2.33 7 2.39 1 2.41
4 0.093 0.282 0.333- 18 2.27 2 2.33 7 2.34
5 0.819 0.331 0.027- 23 2.34 14 2.34 7 2.35 10 2.37
6 0.955 0.420 0.517- 8 2.34 13 2.37 24 2.39 11 2.42 9 2.63
7 0.082 0.333 0.138- 21 2.33 4 2.34 5 2.35 3 2.39
8 0.197 0.408 0.388- 3 2.31 6 2.34 22 2.38
9 0.830 0.545 0.527- 27 2.35 11 2.36 6 2.63
10 0.772 0.243 0.881- 5 2.37 28 2.37 12 2.40 31 2.47
11 0.064 0.509 0.652- 16 2.35 9 2.36 25 2.39 6 2.42
12 0.013 0.205 0.758- 26 2.35 10 2.40 15 2.53
13 0.902 0.309 0.594- 31 2.32 6 2.37 2 2.37 15 2.40
14 0.864 0.442 0.955- 16 2.33 5 2.34 32 2.34 1 2.38
15 0.140 0.323 0.736- 29 2.33 16 2.38 13 2.40 26 2.49 12 2.53
16 0.099 0.434 0.820- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.423 0.463 0.121- 19 2.27 30 2.31 3 2.33 23 2.60
18 0.361 0.288 0.422- 4 2.27 29 2.31 20 2.34
19 0.689 0.482 0.208- 17 2.27 1 2.30 24 2.32
20 0.638 0.311 0.342- 23 2.34 18 2.34 2 2.41 24 2.48
21 0.325 0.316 0.011- 7 2.33 26 2.34 23 2.37 30 2.38
22 0.433 0.439 0.519- 24 2.36 8 2.38 25 2.43 29 2.44 27 2.55
23 0.563 0.343 0.142- 20 2.34 5 2.34 21 2.37 17 2.60
24 0.691 0.431 0.402- 19 2.32 22 2.36 6 2.39 20 2.48
25 0.316 0.553 0.551- 35 1.79 11 2.39 22 2.43 27 2.60
26 0.272 0.231 0.864- 21 2.34 12 2.35 28 2.40 15 2.49
27 0.602 0.518 0.664- 35 1.69 9 2.35 32 2.35 22 2.55 25 2.60
28 0.537 0.208 0.753- 10 2.37 26 2.40 31 2.51
29 0.395 0.329 0.620- 18 2.31 15 2.33 31 2.37 22 2.44
30 0.368 0.425 0.923- 17 2.31 32 2.31 16 2.34 21 2.38
31 0.666 0.324 0.725- 13 2.32 29 2.37 32 2.39 10 2.47 28 2.51
32 0.629 0.434 0.817- 30 2.31 14 2.34 27 2.35 31 2.39
33 0.658 0.711 0.620- 34 0.73
34 0.684 0.726 0.561- 33 0.73
35 0.459 0.583 0.670- 27 1.69 25 1.79
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.927490230 0.526046220 0.107164230
0.849578890 0.233473140 0.427486060
0.138571050 0.448276980 0.193067600
0.092812520 0.282217510 0.333107560
0.819010300 0.331091770 0.026959130
0.954808820 0.420451720 0.517170590
0.081993660 0.332807330 0.137807650
0.197133120 0.407965140 0.388474080
0.829832430 0.544858180 0.527465240
0.771873520 0.243006730 0.881255000
0.064203510 0.508684570 0.652392470
0.013023220 0.205230430 0.758406970
0.902458650 0.309434040 0.593703940
0.863600580 0.441951860 0.955264120
0.139993710 0.323236130 0.736426130
0.099035270 0.433862990 0.820174040
0.423051430 0.463047870 0.120763800
0.360837040 0.287911540 0.422498290
0.688820070 0.481683180 0.207961660
0.637570240 0.311160090 0.342412950
0.324675740 0.316035360 0.011155090
0.433416450 0.439188180 0.519447140
0.562601830 0.343334230 0.141847940
0.691315710 0.431315450 0.401615170
0.316413340 0.552957320 0.550836150
0.271970500 0.231223410 0.863773140
0.602174890 0.517683780 0.664148750
0.537179470 0.208007490 0.753288330
0.395436540 0.329250410 0.620421550
0.367706160 0.425412260 0.922528380
0.666367900 0.324410180 0.724789670
0.629125320 0.433621280 0.817127910
0.658001080 0.711254430 0.620136200
0.684159200 0.725586610 0.560723710
0.459217880 0.582994330 0.670091580
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.92749023 0.52604622 0.10716423
0.84957889 0.23347314 0.42748606
0.13857105 0.44827698 0.19306760
0.09281252 0.28221751 0.33310756
0.81901030 0.33109177 0.02695913
0.95480882 0.42045172 0.51717059
0.08199366 0.33280733 0.13780765
0.19713312 0.40796514 0.38847408
0.82983243 0.54485818 0.52746524
0.77187352 0.24300673 0.88125500
0.06420351 0.50868457 0.65239247
0.01302322 0.20523043 0.75840697
0.90245865 0.30943404 0.59370394
0.86360058 0.44195186 0.95526412
0.13999371 0.32323613 0.73642613
0.09903527 0.43386299 0.82017404
0.42305143 0.46304787 0.12076380
0.36083704 0.28791154 0.42249829
0.68882007 0.48168318 0.20796166
0.63757024 0.31116009 0.34241295
0.32467574 0.31603536 0.01115509
0.43341645 0.43918818 0.51944714
0.56260183 0.34333423 0.14184794
0.69131571 0.43131545 0.40161517
0.31641334 0.55295732 0.55083615
0.27197050 0.23122341 0.86377314
0.60217489 0.51768378 0.66414875
0.53717947 0.20800749 0.75328833
0.39543654 0.32925041 0.62042155
0.36770616 0.42541226 0.92252838
0.66636790 0.32441018 0.72478967
0.62912532 0.43362128 0.81712791
0.65800108 0.71125443 0.62013620
0.68415920 0.72558661 0.56072371
0.45921788 0.58299433 0.67009158
position of ions in cartesian coordinates (Angst):
7.10745038 10.34369943 1.16136662
6.51040799 4.59080570 4.63277758
1.06188381 8.81451509 2.09232378
0.71123162 5.54927112 3.60997324
6.27615783 6.51029058 0.29216310
7.31679547 8.26738422 5.60471215
0.62832562 6.54402381 1.49345733
1.51065081 8.02185934 4.20999461
6.35908889 10.71360088 5.71627795
5.91494397 4.77826563 9.55038956
0.49199792 10.00231557 7.07014682
0.09979824 4.03546647 8.21905352
6.91563088 6.08443247 6.43412396
6.61785760 8.69014362 10.35244564
1.07278580 6.35582435 7.98084144
0.75891718 8.53109136 8.88843932
3.24188541 9.10495657 1.30874870
2.76513032 5.66123340 4.57872382
5.27849708 9.47138454 2.25373458
4.88576451 6.11837197 3.71081817
2.48802266 6.21423489 0.12089061
3.32131360 8.63580110 5.62938371
4.31127408 6.75101530 1.53724301
5.29762142 8.48099882 4.35240802
2.42470707 10.87285508 5.96955457
2.08413714 4.54656903 9.36093410
4.61452640 10.17926793 7.19755268
4.11646000 4.09007208 8.16358149
3.03026975 6.47408374 6.72366965
2.81776907 8.36492381 9.99767991
5.10644385 6.37890981 7.85473410
4.82105024 8.52633859 8.85542761
5.04232808 13.98546698 6.72057723
5.24278037 14.26728207 6.07670863
3.51903254 11.46347581 7.26195668
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 254504. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3172. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1365
Maximum index for augmentation-charges 1477 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5979027E+03 (-0.3890874E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12199.00291296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.27411568
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00191325
eigenvalues EBANDS = -197.02746388
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 597.90265188 eV
energy without entropy = 597.90456513 energy(sigma->0) = 597.90328963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6870548E+03 (-0.6526176E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12199.00291296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.27411568
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00073702
eigenvalues EBANDS = -884.08494335
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15217732 eV
energy without entropy = -89.15291434 energy(sigma->0) = -89.15242300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.7311776E+02 (-0.7133170E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12199.00291296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.27411568
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02766578
eigenvalues EBANDS = -957.17430214
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.26993891 eV
energy without entropy = -162.24227313 energy(sigma->0) = -162.26071698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.3038845E+01 (-0.3018267E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12199.00291296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.27411568
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.03029749
eigenvalues EBANDS = -960.21051557
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.30878406 eV
energy without entropy = -165.27848657 energy(sigma->0) = -165.29868489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.1497063E+00 (-0.1496254E+00)
number of electron 135.9999980 magnetization 30.2993166
augmentation part -6.9908447 magnetization 27.0594637
Broyden mixing:
rms(total) = 0.25312E+01 rms(broyden)= 0.25310E+01
rms(prec ) = 0.26679E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12199.00291296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.27411568
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.03036014
eigenvalues EBANDS = -960.36015923
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.45849036 eV
energy without entropy = -165.42813022 energy(sigma->0) = -165.44837031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.9804334E+04 (-0.9369075E+04)
number of electron 135.9999989 magnetization 30.1959670
augmentation part -6.6764215 magnetization 27.4011162
Broyden mixing:
rms(total) = 0.11665E+02 rms(broyden)= 0.11558E+02
rms(prec ) = 0.12142E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0142
0.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12307.02946537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.05829471
PAW double counting = 6206.01127345 -5647.70516068
entropy T*S EENTRO = -0.00931048
eigenvalues EBANDS = -10671.84032524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9969.79250589 eV
energy without entropy = -9969.78319541 energy(sigma->0) = -9969.78940240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.9846885E+04 (-0.6905534E+03)
number of electron 135.9999982 magnetization 27.5596763
augmentation part -6.9614746 magnetization 21.8839862
Broyden mixing:
rms(total) = 0.26212E+01 rms(broyden)= 0.22915E+01
rms(prec ) = 0.23251E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2574
0.4876 0.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12303.67669160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.88325930
PAW double counting = 6355.46028574 -5795.77956840
entropy T*S EENTRO = 0.00852959
eigenvalues EBANDS = -837.87511533
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.90704216 eV
energy without entropy = -122.91557176 energy(sigma->0) = -122.90988536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.1590284E+02 (-0.7507233E+01)
number of electron 135.9999981 magnetization 22.7314127
augmentation part -7.0492636 magnetization 19.7114203
Broyden mixing:
rms(total) = 0.15433E+01 rms(broyden)= 0.15221E+01
rms(prec ) = 0.15563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5765
1.2959 0.0267 0.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12340.95737597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.45922668
PAW double counting = 9078.17346387 -8518.13899925
entropy T*S EENTRO = -0.02223319
eigenvalues EBANDS = -811.24428418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.80987825 eV
energy without entropy = -138.78764507 energy(sigma->0) = -138.80246719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.3024047E+01 (-0.1249296E+01)
number of electron 135.9999980 magnetization 18.7421209
augmentation part -6.9877631 magnetization 16.1844672
Broyden mixing:
rms(total) = 0.93359E+00 rms(broyden)= 0.93218E+00
rms(prec ) = 0.96028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7770
1.8425 0.0267 0.7485 0.4901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12393.46059559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.01633332
PAW double counting = 12554.78011343 -11995.83334726
entropy T*S EENTRO = -0.02759783
eigenvalues EBANDS = -763.11494162
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.83392506 eV
energy without entropy = -141.80632723 energy(sigma->0) = -141.82472578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) :-0.1254758E+02 (-0.3381272E+01)
number of electron 135.9999975 magnetization 18.0510146
augmentation part -6.9396673 magnetization 15.8530896
Broyden mixing:
rms(total) = 0.11518E+01 rms(broyden)= 0.11504E+01
rms(prec ) = 0.11859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
1.8601 0.7520 0.0267 0.4966 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12429.53507362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.70654574
PAW double counting = 13738.75176284 -13182.35424709
entropy T*S EENTRO = -0.02400270
eigenvalues EBANDS = -737.35218044
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.38150961 eV
energy without entropy = -154.35750691 energy(sigma->0) = -154.37350871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.9196545E+01 (-0.2647774E+01)
number of electron 135.9999980 magnetization 13.7855825
augmentation part -6.9736854 magnetization 11.7674066
Broyden mixing:
rms(total) = 0.74650E+00 rms(broyden)= 0.74570E+00
rms(prec ) = 0.76744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
1.9918 0.0267 0.8204 0.8204 0.4737 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12435.25067716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.98325110
PAW double counting = 13738.79969678 -13181.32352976
entropy T*S EENTRO = -0.02269745
eigenvalues EBANDS = -723.24328343
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.18496498 eV
energy without entropy = -145.16226753 energy(sigma->0) = -145.17739917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.2013376E+01 (-0.7204774E+00)
number of electron 135.9999982 magnetization 9.4701331
augmentation part -6.9547301 magnetization 8.3508300
Broyden mixing:
rms(total) = 0.58357E+00 rms(broyden)= 0.58342E+00
rms(prec ) = 0.59759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
2.4550 1.5636 0.0267 0.8537 0.5385 0.5020 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12457.95140604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.14846604
PAW double counting = 13600.10117701 -13042.93663390
entropy T*S EENTRO = -0.00218619
eigenvalues EBANDS = -700.09960338
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.19834140 eV
energy without entropy = -147.19615521 energy(sigma->0) = -147.19761267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2721237E+01 (-0.6808827E+00)
number of electron 135.9999982 magnetization 6.7514346
augmentation part -6.9370078 magnetization 6.2482605
Broyden mixing:
rms(total) = 0.47096E+00 rms(broyden)= 0.47088E+00
rms(prec ) = 0.48683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9268
2.8102 1.7994 0.0267 0.8944 0.5835 0.5835 0.4739 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12474.20657183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.52802273
PAW double counting = 13358.61250598 -12800.96293871
entropy T*S EENTRO = 0.00343927
eigenvalues EBANDS = -684.67676766
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.91957853 eV
energy without entropy = -149.92301780 energy(sigma->0) = -149.92072496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) :-0.8336218E+01 (-0.1060524E+01)
number of electron 135.9999980 magnetization 4.4003769
augmentation part -6.9142083 magnetization 4.3130112
Broyden mixing:
rms(total) = 0.35906E+00 rms(broyden)= 0.35894E+00
rms(prec ) = 0.38181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0227
3.6978 1.9500 0.9540 0.0267 0.6109 0.6109 0.6218 0.4908 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12473.25614002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.65167557
PAW double counting = 13133.83593051 -12576.02280636
entropy T*S EENTRO = 0.00660360
eigenvalues EBANDS = -691.00648630
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.25579700 eV
energy without entropy = -158.26240060 energy(sigma->0) = -158.25799820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.4834660E+00 (-0.4131261E+01)
number of electron 135.9999982 magnetization 4.0374948
augmentation part -6.9118020 magnetization 4.1442987
Broyden mixing:
rms(total) = 0.43889E+00 rms(broyden)= 0.43878E+00
rms(prec ) = 0.45500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9963
3.7102 2.0179 0.0267 0.9477 0.7983 0.7983 0.6095 0.4904 0.2397 0.3247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12469.96898160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.47327979
PAW double counting = 12893.47910271 -12336.35779761
entropy T*S EENTRO = 0.02738504
eigenvalues EBANDS = -691.28446890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.73926301 eV
energy without entropy = -158.76664805 energy(sigma->0) = -158.74839136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1269593E+01 (-0.1084305E+02)
number of electron 135.9999980 magnetization 3.8506811
augmentation part -6.9168036 magnetization 3.9357645
Broyden mixing:
rms(total) = 0.67575E+00 rms(broyden)= 0.67553E+00
rms(prec ) = 0.71539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
3.7362 2.0184 0.9401 0.8152 0.8152 0.0267 0.6113 0.4895 0.2398 0.3202
0.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12462.64727509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.81416280
PAW double counting = 12905.87496252 -12353.74928689
entropy T*S EENTRO = 0.02695340
eigenvalues EBANDS = -693.53882410
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.00885583 eV
energy without entropy = -160.03580924 energy(sigma->0) = -160.01784030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) :-0.4214198E+01 (-0.6071400E+01)
number of electron 135.9999980 magnetization 2.0105278
augmentation part -6.9013201 magnetization 2.1028443
Broyden mixing:
rms(total) = 0.25849E+00 rms(broyden)= 0.25815E+00
rms(prec ) = 0.28371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
4.9282 2.3303 1.0985 1.0580 0.0267 0.6987 0.6987 0.5556 0.4938 0.2393
0.2875 0.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12463.40412997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.51547819
PAW double counting = 12868.22167470 -12310.61090081
entropy T*S EENTRO = 0.02751354
eigenvalues EBANDS = -702.78051051
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.22305411 eV
energy without entropy = -164.25056764 energy(sigma->0) = -164.23222528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4086974E+01 (-0.6730316E+00)
number of electron 135.9999980 magnetization 1.3699055
augmentation part -6.8995734 magnetization 1.3475889
Broyden mixing:
rms(total) = 0.26481E+00 rms(broyden)= 0.26474E+00
rms(prec ) = 0.28517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
5.8012 2.2623 1.1647 1.1647 0.0267 0.7348 0.7348 0.5995 0.5995 0.4831
0.2396 0.3032 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12449.79363734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.39751097
PAW double counting = 12670.89914146 -12112.88031579
entropy T*S EENTRO = 0.02666937
eigenvalues EBANDS = -719.00315212
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.31002825 eV
energy without entropy = -168.33669763 energy(sigma->0) = -168.31891804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.1282518E+01 (-0.6905334E-01)
number of electron 135.9999980 magnetization 1.1396172
augmentation part -6.8992582 magnetization 1.1112528
Broyden mixing:
rms(total) = 0.24689E+00 rms(broyden)= 0.24688E+00
rms(prec ) = 0.26918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1218
6.0217 2.3201 1.3908 1.3908 0.0267 0.7189 0.7189 0.7211 0.7211 0.5515
0.4938 0.2396 0.3005 0.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12446.54050116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.27297503
PAW double counting = 12663.80796091 -12105.92579712
entropy T*S EENTRO = 0.02686604
eigenvalues EBANDS = -722.52687735
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.59254656 eV
energy without entropy = -169.61941260 energy(sigma->0) = -169.60150191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.5394436E+01 (-0.7896458E+00)
number of electron 135.9999978 magnetization 0.8031289
augmentation part -6.8934178 magnetization 0.7684546
Broyden mixing:
rms(total) = 0.45676E+00 rms(broyden)= 0.45657E+00
rms(prec ) = 0.47982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
6.3452 2.2631 1.7023 1.7023 0.0267 0.7329 0.7329 0.7738 0.7738 0.5595
0.5330 0.4873 0.2396 0.3047 0.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12437.59068451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.29398283
PAW double counting = 12614.10507677 -12056.60551643
entropy T*S EENTRO = 0.02716388
eigenvalues EBANDS = -735.46781639
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.98698236 eV
energy without entropy = -175.01414625 energy(sigma->0) = -174.99603699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) : 0.4254231E+01 (-0.6937856E+00)
number of electron 135.9999980 magnetization 0.5714630
augmentation part -6.9041143 magnetization 0.5550475
Broyden mixing:
rms(total) = 0.22623E+00 rms(broyden)= 0.22597E+00
rms(prec ) = 0.24511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
6.4801 2.2006 1.7734 1.7734 0.0267 0.7666 0.7666 0.7955 0.6747 0.6747
0.5363 0.5363 0.4870 0.2396 0.3037 0.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12431.36429774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.67666132
PAW double counting = 12560.00919222 -12002.24689961
entropy T*S EENTRO = 0.02727493
eigenvalues EBANDS = -737.32013732
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.73275172 eV
energy without entropy = -170.76002664 energy(sigma->0) = -170.74184336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2394
total energy-change (2. order) :-0.6644174E+02 (-0.8339360E+02)
number of electron 135.9999986 magnetization 0.5462217
augmentation part -6.7966995 magnetization -0.6050640
Broyden mixing:
rms(total) = 0.67054E+01 rms(broyden)= 0.66840E+01
rms(prec ) = 0.66979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0744
6.5067 2.1938 1.8241 1.8241 0.0267 0.7408 0.7408 0.7937 0.7937 0.7109
0.4813 0.4959 0.4959 0.2396 0.3041 0.0894 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12425.17093653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.10335050
PAW double counting = 12577.61937271 -12027.48898930
entropy T*S EENTRO = -0.02155384
eigenvalues EBANDS = -801.84781012
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.17449044 eV
energy without entropy = -237.15293660 energy(sigma->0) = -237.16730582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) : 0.7204749E+02 (-0.1064368E+03)
number of electron 135.9999981 magnetization 0.4681690
augmentation part -6.9076483 magnetization 0.4330326
Broyden mixing:
rms(total) = 0.48600E+00 rms(broyden)= 0.22897E+00
rms(prec ) = 0.24026E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0285
6.6103 2.0685 1.7174 1.7174 0.8575 0.8575 0.7650 0.7650 0.0267 0.6785
0.5865 0.4835 0.3730 0.3730 0.2396 0.3003 0.0894 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12425.34038276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.50863151
PAW double counting = 12575.40080142 -12018.15174031
entropy T*S EENTRO = 0.02731401
eigenvalues EBANDS = -739.39313628
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.12699829 eV
energy without entropy = -165.15431230 energy(sigma->0) = -165.13610296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.6747196E+01 (-0.1716126E+01)
number of electron 135.9999980 magnetization 0.4171743
augmentation part -6.9086172 magnetization 0.4094358
Broyden mixing:
rms(total) = 0.26667E+00 rms(broyden)= 0.25314E+00
rms(prec ) = 0.27062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
6.6936 2.3396 2.3396 1.1585 1.1585 0.7755 0.7755 0.0267 0.7188 0.7188
0.7254 0.7254 0.4822 0.4330 0.2396 0.2991 0.3557 0.0894 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12422.87405456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.88866234
PAW double counting = 12656.88205232 -12099.38308268
entropy T*S EENTRO = 0.02708233
eigenvalues EBANDS = -746.47630635
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.87419414 eV
energy without entropy = -171.90127648 energy(sigma->0) = -171.88322159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1854523E+01 (-0.3549396E+00)
number of electron 135.9999981 magnetization 0.4158061
augmentation part -6.9145850 magnetization 0.4186617
Broyden mixing:
rms(total) = 0.25240E+00 rms(broyden)= 0.25175E+00
rms(prec ) = 0.26499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
6.6932 2.3385 2.3385 1.1567 1.1567 0.7754 0.7754 0.7185 0.7185 0.7274
0.7274 0.0267 0.4821 0.4370 0.2396 0.2988 0.3507 0.0894 0.0088 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12421.00387653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.37676674
PAW double counting = 12669.87759365 -12112.52567308
entropy T*S EENTRO = 0.02701199
eigenvalues EBANDS = -745.85673740
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.01967099 eV
energy without entropy = -170.04668298 energy(sigma->0) = -170.02867499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.9093608E+00 (-0.3747785E-01)
number of electron 135.9999981 magnetization 0.4158999
augmentation part -6.9142765 magnetization 0.4181951
Broyden mixing:
rms(total) = 0.25744E+00 rms(broyden)= 0.25743E+00
rms(prec ) = 0.27253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9834
6.7206 2.3621 2.3621 1.0532 1.0532 0.7952 0.7952 0.7494 0.7494 0.7160
0.7160 0.3716 0.0267 0.4803 0.4803 0.2396 0.3043 0.2909 0.2909 0.0894
0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12420.88189384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.41676964
PAW double counting = 12668.18131345 -12110.75508256
entropy T*S EENTRO = 0.02698911
eigenvalues EBANDS = -746.92236545
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.92903178 eV
energy without entropy = -170.95602090 energy(sigma->0) = -170.93802815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3117376E+01 (-0.3267142E+01)
number of electron 135.9999981 magnetization 0.3746520
augmentation part -6.9215146 magnetization 0.3845866
Broyden mixing:
rms(total) = 0.25848E+00 rms(broyden)= 0.25840E+00
rms(prec ) = 0.26607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9647
6.7739 2.5273 2.5273 1.1806 1.1806 0.8404 0.8404 0.7533 0.7533 0.6065
0.6065 0.5098 0.5098 0.0267 0.3841 0.3143 0.2396 0.2465 0.2465 0.0894
0.0631 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12420.85762244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.43016203
PAW double counting = 12666.97532123 -12109.51506379
entropy T*S EENTRO = 0.02716598
eigenvalues EBANDS = -743.85007150
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.81165542 eV
energy without entropy = -167.83882140 energy(sigma->0) = -167.82071074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) :-0.9358707E+00 (-0.2130975E+01)
number of electron 135.9999980 magnetization 0.3758306
augmentation part -6.9205245 magnetization 0.3745008
Broyden mixing:
rms(total) = 0.33952E+00 rms(broyden)= 0.33933E+00
rms(prec ) = 0.35110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9292
6.7735 2.5045 2.5045 1.1187 1.1187 0.9142 0.9142 0.7633 0.7633 0.5912
0.5912 0.4980 0.4980 0.0267 0.3687 0.3093 0.2396 0.2925 0.2925 0.0894
0.0318 0.0046 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12418.52177538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.53948359
PAW double counting = 12651.63058312 -12095.84889157
entropy T*S EENTRO = 0.02696563
eigenvalues EBANDS = -745.33370142
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.74752607 eV
energy without entropy = -168.77449171 energy(sigma->0) = -168.75651462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.1304788E+01 (-0.7733599E+00)
number of electron 135.9999979 magnetization 0.3761960
augmentation part -6.9229376 magnetization 0.3699318
Broyden mixing:
rms(total) = 0.49136E+00 rms(broyden)= 0.49128E+00
rms(prec ) = 0.51436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
6.7755 2.5012 2.5012 1.1417 1.1417 0.8991 0.8991 0.7605 0.7605 0.5877
0.5877 0.4972 0.4972 0.3734 0.3089 0.2396 0.2939 0.2939 0.0267 0.0894
0.1769 0.0246 0.0343 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12418.96185049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.52568022
PAW double counting = 12646.00903881 -12091.66378286
entropy T*S EENTRO = 0.02705726
eigenvalues EBANDS = -742.16629756
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.44273792 eV
energy without entropy = -167.46979518 energy(sigma->0) = -167.45175701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) : 0.3083861E+00 (-0.1045623E+00)
number of electron 135.9999979 magnetization 0.3773467
augmentation part -6.9245111 magnetization 0.3705421
Broyden mixing:
rms(total) = 0.54185E+00 rms(broyden)= 0.54184E+00
rms(prec ) = 0.57016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8599
6.7728 2.5026 2.5026 1.1063 1.1063 0.9222 0.9222 0.7725 0.7725 0.5780
0.5780 0.4965 0.4965 0.3621 0.3085 0.2396 0.3087 0.3087 0.0267 0.1965
0.0894 0.0436 0.0436 0.0363 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12418.95814845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.52538259
PAW double counting = 12646.02223130 -12092.23459507
entropy T*S EENTRO = 0.02708101
eigenvalues EBANDS = -741.30431511
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.13435177 eV
energy without entropy = -167.16143278 energy(sigma->0) = -167.14337878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) : 0.2015155E+00 (-0.7968879E-01)
number of electron 135.9999979 magnetization 0.3755386
augmentation part -6.9257575 magnetization 0.3676631
Broyden mixing:
rms(total) = 0.58081E+00 rms(broyden)= 0.58081E+00
rms(prec ) = 0.61359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8389
6.7672 2.4973 2.4973 1.1140 1.1140 0.8334 0.8334 0.8480 0.8480 0.5899
0.5899 0.4911 0.4911 0.4031 0.3115 0.3115 0.3049 0.2396 0.0267 0.1962
0.1962 0.1124 0.0894 0.0634 0.0373 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12418.99346271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.51156555
PAW double counting = 12646.46754450 -12093.27684632
entropy T*S EENTRO = 0.02713209
eigenvalues EBANDS = -740.48441538
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.93283623 eV
energy without entropy = -166.95996832 energy(sigma->0) = -166.94188026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.3759483E+02 (-0.3483590E+02)
number of electron 135.9999984 magnetization 0.3772805
augmentation part -6.7738317 magnetization 0.2791443
Broyden mixing:
rms(total) = 0.50629E+01 rms(broyden)= 0.50450E+01
rms(prec ) = 0.50691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8091
6.7662 2.4990 2.4990 1.1259 1.1259 0.8405 0.8405 0.8224 0.8224 0.5843
0.5843 0.4920 0.4920 0.4223 0.3318 0.3318 0.3038 0.2396 0.0267 0.1843
0.1843 0.1251 0.0894 0.0599 0.0373 0.0093 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8916.75098944
-Hartree energ DENC = -12418.99267555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.47844790
PAW double counting = 12644.05124575 -12093.08161125
entropy T*S EENTRO = 0.02018449
eigenvalues EBANDS = -775.88514282
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.52767015 eV
energy without entropy = -204.54785463 energy(sigma->0) = -204.53439831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------